Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        AtomFragments
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_PopActions
        Fix_QtFragmentList_sorted_selection
        Fix_Restrictedkeyset_FragmentMolecule
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        FragmentAction_writes_AtomFragments
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
        Gui_Fixes
        Gui_displays_atomic_force_velocity
        ImplicitCharges
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        MoreRobust_FragmentAutomation
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        Rewrite_FitPartialCharges
        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        Switchable_LogView
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
      
| Rev | Line |   | 
|---|
| [7c4e29] | 1 | /*
 | 
|---|
 | 2 |  * Calculation.hpp
 | 
|---|
 | 3 |  *
 | 
|---|
 | 4 |  *  Created on: Feb 19, 2010
 | 
|---|
 | 5 |  *      Author: crueger
 | 
|---|
 | 6 |  */
 | 
|---|
 | 7 | 
 | 
|---|
 | 8 | #ifndef CALCULATION_HPP_
 | 
|---|
 | 9 | #define CALCULATION_HPP_
 | 
|---|
 | 10 | 
 | 
|---|
| [56f73b] | 11 | // include config.h
 | 
|---|
 | 12 | #ifdef HAVE_CONFIG_H
 | 
|---|
 | 13 | #include <config.h>
 | 
|---|
 | 14 | #endif
 | 
|---|
 | 15 | 
 | 
|---|
 | 16 | 
 | 
|---|
| [7c4e29] | 17 | #include "Actions/Process.hpp"
 | 
|---|
 | 18 | 
 | 
|---|
| [ce7fdc] | 19 | namespace MoleCuilder {
 | 
|---|
 | 20 | 
 | 
|---|
| [dbb474] | 21 | /**
 | 
|---|
 | 22 |  * A calculation is a Process that has some kind of result.
 | 
|---|
 | 23 |  *
 | 
|---|
 | 24 |  * This class can be used in the same way as any other Action or Process, but has some special methods
 | 
|---|
 | 25 |  * for inspecting the result of the calculation.
 | 
|---|
 | 26 |  */
 | 
|---|
| [7c4e29] | 27 | template<typename T>
 | 
|---|
| [b54ac8] | 28 | class Calculation : public Process
 | 
|---|
| [7c4e29] | 29 | {
 | 
|---|
 | 30 | public:
 | 
|---|
| [3139b2] | 31 |   Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister=true);
 | 
|---|
| [7c4e29] | 32 |   virtual ~Calculation();
 | 
|---|
 | 33 | 
 | 
|---|
| [dbb474] | 34 |   /**
 | 
|---|
 | 35 |    * Reimplemented call method for Action Base class.
 | 
|---|
 | 36 |    * Resets the result and then redoes the calculation. Can be used to retrigger calculations
 | 
|---|
 | 37 |    * from menu Items or other places.
 | 
|---|
 | 38 |    */
 | 
|---|
| [7c4e29] | 39 |   virtual bool canUndo();
 | 
|---|
 | 40 | 
 | 
|---|
| [67e2b3] | 41 |   virtual bool shouldUndo();
 | 
|---|
 | 42 | 
 | 
|---|
| [dbb474] | 43 |   /**
 | 
|---|
 | 44 |    * Does the actual calculation and returns the result.
 | 
|---|
 | 45 |    * When the calculation has been done before it is not redone, but the previous cached result is returned.
 | 
|---|
 | 46 |    * Call reset to delete the cached value.
 | 
|---|
 | 47 |    */
 | 
|---|
| [b54ac8] | 48 |   virtual T operator()();
 | 
|---|
| [dbb474] | 49 | 
 | 
|---|
 | 50 |   /**
 | 
|---|
 | 51 |    * Check if a cached result is available.
 | 
|---|
 | 52 |    */
 | 
|---|
| [7c4e29] | 53 |   virtual bool hasResult();
 | 
|---|
| [dbb474] | 54 | 
 | 
|---|
 | 55 |   /**
 | 
|---|
 | 56 |    * Get the cached result.
 | 
|---|
 | 57 |    * Fails if there is no cached result.
 | 
|---|
 | 58 |    */
 | 
|---|
| [7c4e29] | 59 |   virtual T getResult();
 | 
|---|
| [dbb474] | 60 | 
 | 
|---|
 | 61 |   /**
 | 
|---|
 | 62 |    * Delete a previously calculated result from the cache.
 | 
|---|
 | 63 |    */
 | 
|---|
| [7c4e29] | 64 |   virtual void reset();
 | 
|---|
 | 65 | 
 | 
|---|
 | 66 | protected:
 | 
|---|
 | 67 |   T* result;
 | 
|---|
| [dbb474] | 68 | 
 | 
|---|
 | 69 |   /**
 | 
|---|
 | 70 |    * Pure virtual method for implementation of the actual calculation procedure.
 | 
|---|
 | 71 |    */
 | 
|---|
| [7c4e29] | 72 |   virtual T* doCalc()=0;
 | 
|---|
 | 73 | private:
 | 
|---|
| [0b2ce9] | 74 |   virtual void getParametersfromValueStorage();
 | 
|---|
| [5b0b98] | 75 |   virtual Action::state_ptr performCall();
 | 
|---|
 | 76 |   virtual Action::state_ptr performUndo(Action::state_ptr);
 | 
|---|
 | 77 |   virtual Action::state_ptr performRedo(Action::state_ptr);
 | 
|---|
| [67e2b3] | 78 | 
 | 
|---|
| [7c4e29] | 79 |   bool done;
 | 
|---|
 | 80 | };
 | 
|---|
 | 81 | 
 | 
|---|
| [ce7fdc] | 82 | }
 | 
|---|
 | 83 | 
 | 
|---|
| [7c4e29] | 84 | #endif /* CALCULATION_HPP_ */
 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.